1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 772434
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n1nn(cc1c1cc(Cn2nccc2)ccc1)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCn1nnc(c1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N7/c1-15-11-20-24(12-15)8-9-25-14-18(21-22-25)17-5-2-4-16(10-17)13-23-7-3-6-19-23/h2-7,10-12,14H,8-9,13H2,1H3
• InChIKey: PQJPJWAHQZFKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(4-methylpyrazol-1-yl)ethyl]-4-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazole
• 别名: 1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.948397
• LogD (pH = 7.4): 2.9486382
• Log P: 2.9486413
• 摩尔折射率: 129.6322 cm^3
• 极化性: 37.06331 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.04
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6